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NCID-ZINC01611902

MMsINC code: MMs02262425

Type: Ionized
Formula: C₂₄H₂₇N₂O₄-

SMILES:

O=C1N(C)C(N(C(=O)c2ccccc2)C1(Cc1ccccc1)CC(=O)[O-])C(C)(C)C

InChI:

InChI=1/C24H28N2O4/c1-23(2,3)21-25(4)22(30)24(16-19(27)28,15-17-11-7-5-8-12-17)26(21)20(29)18-13-9-6-10-14-18/h5-14,21H,15-16H2,1-4H3,(H,27,28)/p-1/t21-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -4.42127	SlogP: 2.09447	Reactive groups: 0

Topological Properties
Globularity: 0.403523	Sterimol/B1: 2.58798	Sterimol/B2: 5.06915	Sterimol/B3: 5.20357
Sterimol/B4: 9.56748	Sterimol/L: 13.1737

Surface and Volume Properties
Accessible surface: 602.541	Positive charged surface: 338.19	Negative charged surface: 264.351	Volume: 404.125
Hydrophobic surface: 459.454	Hydrophilic surface: 143.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02262424
NCID-ZINC01611902